CID 69304

3-methylphenyl isothiocyanate

Structural Information

Molecular Formula
C8H7NS
SMILES
CC1=CC(=CC=C1)N=C=S
InChI
InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
InChIKey
BDPQUWSFKCFOST-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

918
Patents

149.02992 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.03720 126.6
[M+Na]+ 172.01914 135.9
[M-H]- 148.02264 132.4
[M+NH4]+ 167.06374 149.2
[M+K]+ 187.99308 132.9
[M+H-H2O]+ 132.02718 120.9
[M+HCOO]- 194.02812 149.0
[M+CH3COO]- 208.04377 178.3
[M+Na-2H]- 170.00459 132.1
[M]+ 149.02937 128.3
[M]- 149.03047 128.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe